N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide

C20H17N3O3S2 — CID 146021892

IUPACN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C20H17N3O3S2/c24-18(8-9-27-14-4-2-1-3-5-14)23-20-22-16(12-28-20)13-6-7-17-15(10-13)21-19(25)11-26-17/h1-7,10,12H,8-9,11H2,(H,21,25)(H,22,23,24)
InChIKeySWXAQLAIOOIFBP-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.26
Rot. Bonds6

About N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide

N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide (PubChem CID 146021892) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
PubChem CID146021892
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC NameN-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C20H17N3O3S2/c24-18(8-9-27-14-4-2-1-3-5-14)23-20-22-16(12-28-20)13-6-7-17-15(10-13)21-19(25)11-26-17/h1-7,10,12H,8-9,11H2,(H,21,25)(H,22,23,24)
InChIKeySWXAQLAIOOIFBP-UHFFFAOYSA-N
XLogP4.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide (CID 146021892) is N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide?
The InChIKey is SWXAQLAIOOIFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c24-18(8-9-27-14-4-2-1-3-5-14)23-20-22-16(12-28-20)13-6-7-17-15(10-13)21-19(25)11-26-17/h1-7,10,12H,8-9,11H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide?
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide has a molecular weight of 411.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 146021892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).